CID 176588713

C22H14BIrN2O- — CID 176588713

IUPAC—
SMILES[B]c1cccc2oc3cccnc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H6BNO.C11H8N.Ir/c12-7-3-1-4-8-10(7)11-9(14-8)5-2-6-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6H;1-6,8-9H;/q;-1;
InChIKeyIXTGPSIRALONSF-UHFFFAOYSA-N
MW525.40 g/mol
LogP4.32
Rot. Bonds1

About CID 176588713

CID 176588713 (PubChem CID 176588713) has the molecular formula C22H14BIrN2O- and a molecular weight of 525.40 g/mol.

Molecular Properties

Compound NameCID 176588713
PubChem CID176588713
Molecular FormulaC22H14BIrN2O-
Molecular Weight525.40 g/mol
Exact Mass526.08
IUPAC Name—
SMILES[B]c1cccc2oc3cccnc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H6BNO.C11H8N.Ir/c12-7-3-1-4-8-10(7)11-9(14-8)5-2-6-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6H;1-6,8-9H;/q;-1;
InChIKeyIXTGPSIRALONSF-UHFFFAOYSA-N
XLogP4.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176588713?
The IUPAC name of CID 176588713 (CID 176588713) is not available.
What is the SMILES notation for CID 176588713?
The canonical SMILES for CID 176588713 is [B]c1cccc2oc3cccnc3c12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 176588713?
The InChIKey is IXTGPSIRALONSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BNO.C11H8N.Ir/c12-7-3-1-4-8-10(7)11-9(14-8)5-2-6-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6H;1-6,8-9H;/q;-1;.
What are the key properties of CID 176588713?
CID 176588713 has a molecular weight of 525.40 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176588713 is sourced from PubChem (CID 176588713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).